GENERAL INFO

Title: 000112834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1369.78419275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7434 -0.8580 -1.3407 4.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0096 -182.4542 -177.2428 -4.2188 -13.2388 2.7389

JOB |

Energies

Energy Value Units
SCF Done: -1369.78421021 Eh
Zero-point correction 0.408317 Eh
Thermal correction to Energy 0.434423 Eh
Thermal correction to Enthalpy 0.435367 Eh
Thermal correction to Gibbs Free Energy 0.350736 Eh
Sum of electronic and zero-point Energies -1369.375893 Eh
Sum of electronic and thermal Energies -1369.349787 Eh
Sum of electronic and thermal Enthalpies -1369.348843 Eh
Sum of electronic and thermal Free Energies -1369.433475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7391 -0.6486 -1.4643 4.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5573 -183.0995 -176.4400 -1.9006 -13.5120 1.8984

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